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MMsINC code: MMs02583930

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(CC(C)C)c1cc2c(NC(C)=C(C[NH+]3CCCC3)C2=O)cc1

InChI:

InChI=1/C19H26N2O2/c1-13(2)12-23-15-6-7-18-16(10-15)19(22)17(14(3)20-18)11-21-8-4-5-9-21/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7438 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.43042	SlogP: 2.2823	Reactive groups: 1

Topological Properties
Globularity: 0.0400442	Sterimol/B1: 2.25808	Sterimol/B2: 3.18636	Sterimol/B3: 3.60014
Sterimol/B4: 7.90946	Sterimol/L: 18.3429

Surface and Volume Properties
Accessible surface: 607.739	Positive charged surface: 453.965	Negative charged surface: 153.773	Volume: 332.625
Hydrophobic surface: 503.691	Hydrophilic surface: 104.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02583929
OTAVA-ZINC04423752